Naslov
Conjugated circuits currents in hexabenzocoronene and its derivatives formed by joining proximal carbons

Autori
Randić, Milan ; Vukičević, Damir ; Balaban, Alexandru T. ; Vračko, Marjan ; Plavšić, Dejan

Izvornik
Journal of computational chemistry (0192-8651) 33 (2012), 11; 1111-1122

Vrsta, podvrsta i kategorija rada
Radovi u časopisima, članak, znanstveni

Ključne riječi
aromaticity; ring currents; conjugated circuits; nonalternant benzenoids; hexabenzocoronene derivatives

Sažetak
We report on calculated CC bond currents for a dozen derivatives of hexabenzocoroenene in which one or more proximal carbon atoms at the molecular periphery have been bridged. The approach that we use is graph-theoretical in nature, following our outline of this method in 2003, which is based on finding all conjugated circuits in all Kekulé valence structures of these molecules. To the π-electrons having 4n + 2 π-electrons are assigned anticlockwise π-electron currents and to conjugated circuits having 4n π-electrons are assigned π-electron currents. One may summarize the results reported in this work by stating that CC bond currents in the compounds considered decrease on going from peripheral rings to the central ring of the molecule, and also that CC bond currents decrease by insertion of bridges to proximal peripheral benzenoid rings.

Izvorni jezik
Engleski

Znanstvena područja
Matematika, Kemija

POVEZANOST RADA